(6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene

C72H50BBr3F6N4O2 — CID 157242619

IUPAC(6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
SMILESBrc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.Cc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(C(F)(F)F)cn5)c4)cc(-c4cccc(-c5ccc(C(F)(F)F)cn5)c4)c3)c2)cn1.Cc1ccc(B(O)O)cn1
InChIInChI=1S/C42H27F6N3.C24H15Br3.C6H8BNO2/c1-26-11-12-33(23-49-26)27-5-2-6-28(17-27)34-20-35(29-7-3-9-31(18-29)39-15-13-37(24-50-39)41(43,44)45)22-36(21-34)30-8-4-10-32(19-30)40-16-14-38(25-51-40)42(46,47)48;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-5-2-3-6(4-8-5)7(9)10/h2-25H,1H3;1-15H;2-4,9-10H,1H3
InChIKeyAVJQLYUBHLHTFU-UHFFFAOYSA-N
MW1367.73 g/mol
LogP20.26
Rot. Bonds10

About (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene

(6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene (PubChem CID 157242619) has the molecular formula C72H50BBr3F6N4O2 and a molecular weight of 1367.73 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
PubChem CID157242619
Molecular FormulaC72H50BBr3F6N4O2
Molecular Weight1367.73 g/mol
Exact Mass1364.15
IUPAC Name(6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
SMILESBrc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.Cc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(C(F)(F)F)cn5)c4)cc(-c4cccc(-c5ccc(C(F)(F)F)cn5)c4)c3)c2)cn1.Cc1ccc(B(O)O)cn1
InChIInChI=1S/C42H27F6N3.C24H15Br3.C6H8BNO2/c1-26-11-12-33(23-49-26)27-5-2-6-28(17-27)34-20-35(29-7-3-9-31(18-29)39-15-13-37(24-50-39)41(43,44)45)22-36(21-34)30-8-4-10-32(19-30)40-16-14-38(25-51-40)42(46,47)48;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-5-2-3-6(4-8-5)7(9)10/h2-25H,1H3;1-15H;2-4,9-10H,1H3
InChIKeyAVJQLYUBHLHTFU-UHFFFAOYSA-N
XLogP20.26
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001367.73
LogP ≤ 520.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene with MolForge

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Related Compounds

Tris(2-pyridin-2-ylpyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 72192756
6,6',6'',6'''-([1,1':3',1'':3'',1'''-Quaterphenyl]-2,2',2'',2'''-tetrayl)tetrakis(3-fluoropyridine)
CID 155908938
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium(3+);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 166444863
3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)pyridin-3-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986864
2-[3-[3-[3-(6-Methylpyridin-3-yl)phenyl]-5-[3-[5-(trifluoromethyl)pyridin-2-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986866
1,5-Dimethyl-2-[5-(2-methylphenyl)-4-[5-phenyl-2,4-bis(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)phenyl]phenyl]-4-phenylbenzene;3-[2,4-dimethyl-5-[5-(2-methylphenyl)-4-[5-pyridin-3-yl-2,4-bis(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyridine;2-(2,6-dimethylphenyl)-6-[4-[6-(2,6-dimethylphenyl)-2-pyridinyl]-2,5-diphenylphenyl]pyridine
CID 91113990
2-[3,5-Bis(trifluoromethyl)phenyl]-4-tert-butylpyridine;2-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyridine;4-tert-butyl-2-(4-fluorophenyl)pyridine;2-(2,4-difluorophenyl)pyridine;1-methyl-3-[4-(trifluoromethyl)phenyl]benzene;2-[3-(trifluoromethyl)phenyl]pyridine
CID 91435354
1-Benzyl-2-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730976
4-[3-[2-[3,5-Bis(2-phenyl-4-pyridinyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-(2-phenyl-4-pyridinyl)phenyl]-2-phenylpyridine
CID 155432147
1-Bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid
CID 157185677
4-Bromo-1-phenylisoquinoline;1-[4-(4-tert-butylphenyl)phenyl]isoquinoline;1-[4-(4-fluorophenyl)phenyl]isoquinoline;4-methyl-1-phenylisoquinoline;1-[4-(4-methylphenyl)phenyl]isoquinoline;1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]isoquinoline;1-(4-phenylphenyl)isoquinoline;1-[4-[4-(trifluoromethyl)phenyl]phenyl]isoquinoline
CID 157571622
3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158125406

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene?
The IUPAC name of (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene (CID 157242619) is (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene.
What is the SMILES notation for (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene?
The canonical SMILES for (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene is Brc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.Cc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc(C(F)(F)F)cn5)c4)cc(-c4cccc(-c5ccc(C(F)(F)F)cn5)c4)c3)c2)cn1.Cc1ccc(B(O)O)cn1.
What is the InChIKey of (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene?
The InChIKey is AVJQLYUBHLHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27F6N3.C24H15Br3.C6H8BNO2/c1-26-11-12-33(23-49-26)27-5-2-6-28(17-27)34-20-35(29-7-3-9-31(18-29)39-15-13-37(24-50-39)41(43,44)45)22-36(21-34)30-8-4-10-32(19-30)40-16-14-38(25-51-40)42(46,47)48;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-5-2-3-6(4-8-5)7(9)10/h2-25H,1H3;1-15H;2-4,9-10H,1H3.
What are the key properties of (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene?
(6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene has a molecular weight of 1367.73 g/mol, XLogP of 20.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene is sourced from PubChem (CID 157242619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).